Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -329.140112 |
Energy at 298.15K | -329.143403 |
HF Energy | -328.982934 |
Nuclear repulsion energy | 50.362252 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3184 | 3047 | 0.62 | |||
2 | A1 | 2225 | 2129 | 50.41 | |||
3 | A1 | 1479 | 1415 | 1.61 | |||
4 | A1 | 959 | 917 | 58.53 | |||
5 | A1 | 905 | 865 | 22.33 | |||
6 | A2 | 758 | 725 | 0.00 | |||
7 | B1 | 839 | 803 | 62.76 | |||
8 | B1 | 440 | 421 | 21.32 | |||
9 | B2 | 3289 | 3147 | 2.14 | |||
10 | B2 | 2253 | 2156 | 148.71 | |||
11 | B2 | 910 | 871 | 75.44 | |||
12 | B2 | 493 | 472 | 13.53 |
A | B | C |
---|---|---|
3.40087 | 0.47064 | 0.41342 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.187 |
Si2 | 0.000 | 0.000 | 0.565 |
H3 | 0.000 | 0.926 | -1.760 |
H4 | 0.000 | -0.926 | -1.760 |
H5 | 0.000 | 1.265 | 1.364 |
H6 | 0.000 | -1.265 | 1.364 |
C1 | Si2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.7520 | 1.0892 | 1.0892 | 2.8475 | 2.8475 | Si2 | 1.7520 | 2.5027 | 2.5027 | 1.4964 | 1.4964 | H3 | 1.0892 | 2.5027 | 1.8529 | 3.1421 | 3.8159 | H4 | 1.0892 | 2.5027 | 1.8529 | 3.8159 | 3.1421 | H5 | 2.8475 | 1.4964 | 3.1421 | 3.8159 | 2.5305 | H6 | 2.8475 | 1.4964 | 3.8159 | 3.1421 | 2.5305 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Si2 | H5 | 122.267 | C1 | Si2 | H6 | 122.267 | |
Si2 | C1 | H3 | 121.730 | Si2 | C1 | H4 | 121.730 | |
H3 | C1 | H4 | 116.540 | H5 | Si2 | H6 | 115.465 |